#METABOLOMICS WORKBENCH Lu_Group_20220309_235254_mwtab.txt DATATRACK_ID:3122 STUDY_ID:ST002099 ANALYSIS_ID:AN003431 PROJECT_ID:PR001330 VERSION 1 CREATED_ON March 10, 2022, 7:03 am #PROJECT PR:PROJECT_TITLE Functional metabolomics-based molecular profiling of acute and chronic hepatitis PR:PROJECT_TYPE Targeted MS quantitative analysis PR:PROJECT_SUMMARY Characteristics of stool metabolomics in acute and chronic hepatitis PR:INSTITUTE Shanghai Center for Systems Biomedicine, Shanghai Jiaotong University PR:DEPARTMENT Shanghai Center for Systems Biomedicine PR:LABORATORY Lu Group PR:LAST_NAME Lu PR:FIRST_NAME Haitao PR:ADDRESS 800 Dongchuan RD. Minhang District, Shanghai, Shanghai, 200240, China PR:EMAIL haitao_lu@sjtu.edu.cn PR:PHONE 15221478139 #STUDY ST:STUDY_TITLE Functional metabolomics-based molecular profiling of acute and chronic hepatitis ST:STUDY_TITLE (Stool Metabolomics) ST:STUDY_SUMMARY Non-alcoholic steatohepatitis (NASH) is a metabolic dysregulation triggered by ST:STUDY_SUMMARY an overload disrupting the hepatic tolerance to external molecules. With the ST:STUDY_SUMMARY complexity and diversity of hepatitis triggers, no effective clinical ST:STUDY_SUMMARY classification and treatment are available, and even using the same strategies ST:STUDY_SUMMARY or approaches for acute and chronic hepatitis. For us, it is really difficult to ST:STUDY_SUMMARY precisely diagnose and treat hepatitis accordingly. To overcome this challenge, ST:STUDY_SUMMARY we integrated metabolomic, lipidomics, transcriptomics and other life science ST:STUDY_SUMMARY frontier technologies for functional metabolomics studies, and pioneered the ST:STUDY_SUMMARY redefinition of hepatitis at the molecular level. Our findings suggested that ST:STUDY_SUMMARY acute hepatitis mainly interferes with purine metabolism and amino acids ST:STUDY_SUMMARY metabolism, while chronic hepatitis mainly causes disruption of hepatic bile ST:STUDY_SUMMARY acids and lipidome, especially glycerolipids. Based on the liver-gut axis, we ST:STUDY_SUMMARY also found that the metabolic regulation of the gut microbiota is another key ST:STUDY_SUMMARY factor for chronic hepatitis development. In conclusion, functional metabolomics ST:STUDY_SUMMARY enables the cognition of disease occurrence, development and regression from ST:STUDY_SUMMARY small molecule metabolic modifications and modulations, realizing the ultimate ST:STUDY_SUMMARY goal of treating diseases and improving population health through regulation of ST:STUDY_SUMMARY dysregulated metabolism ST:INSTITUTE Shanghai Center for Systems Biomedicine, Shanghai Jiaotong University ST:DEPARTMENT Shanghai Center for Systems Biomedicine ST:LABORATORY Lu Group ST:LAST_NAME Lu ST:FIRST_NAME Haitao ST:ADDRESS 800 Dongchuan RD. Minhang District, Shanghai, Shanghai, 200240, China ST:EMAIL haitao_lu@sjtu.edu.cn ST:PHONE 15221478139 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 20210510-C-2 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-C-3 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-C-4 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-C-6 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-C-7 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-C-8 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-AL-2 Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210510-AL-3 Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210510-AL-4 Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210510-AL-5 Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210510-AL-7 Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210510-AL-8 Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210510-AH-1 Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210510-AH-2 Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210510-AH-3 Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210510-AH-4 Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210510-AH-5 Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210510-AH-6 Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210510-CL-1 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-CL-2 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-CL-3 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-CL-4 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-CL-6 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-CL-7 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-CM-1 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-CM-2 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-CM-3 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-CM-4 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-CM-5 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-CM-8 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-CH-1 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-CH-2 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-CH-5 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-CH-6 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-CH-7 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-CH-8 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) #COLLECTION CO:COLLECTION_SUMMARY Animals were killed at 24h post the last CCl4 treatment and the feces samples CO:COLLECTION_SUMMARY were harvested for further assays. CO:SAMPLE_TYPE Feces #TREATMENT TR:TREATMENT_SUMMARY Prior to experimental, animals were acclimatized breeding to laboratory TR:TREATMENT_SUMMARY conditions for 1 week. The mice were randomly allocated into 6 groups (n=8 TR:TREATMENT_SUMMARY each), as follows: a control group (C); two acute hepatitis groups, low and high TR:TREATMENT_SUMMARY concentrations (AL/ AH); three chronic hepatitis groups, low, middle and high TR:TREATMENT_SUMMARY concentration (CL/ CM/ CH). Mice in chronic groups were treated 3 times per week TR:TREATMENT_SUMMARY with 4 consecutive respectively intraperitoneal (i.p) injection with 1% / 5% / TR:TREATMENT_SUMMARY 10% CCl4 (10 mL/kg, dissolved in olive oil). However, in the acute groups, mice TR:TREATMENT_SUMMARY were only intraperitoneally (i.p) injected with 1% / 5% CCl4 (10 mL/kg, TR:TREATMENT_SUMMARY dissolved in olive oil) at the 12th injection. During the previous 11 times they TR:TREATMENT_SUMMARY were treated the same as the healthy controls with an equal volume of olive oil. TR:TREATMENT_SUMMARY Animals were killed at 24h post the last CCl4 treatment and serum, stool and TR:TREATMENT_SUMMARY liver tissue samples were harvested for further assays. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Stool samples with NaN3 were weighed, and 16 μL of iced methanol was added, SP:SAMPLEPREP_SUMMARY which contains internal standard 50 mg/mL. The supernatants of the aqueous and SP:SAMPLEPREP_SUMMARY alcoholic extracts were combined, filtered through a 0.22 µm organic phase SP:SAMPLEPREP_SUMMARY membrane. Then transferred into the LC-TQ/MS-based metabolomic assay. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY In this study, a newly developed precision-targeted metabolomics method with a CH:CHROMATOGRAPHY_SUMMARY UPLC-TQ/MS system (Agilent 1290 Infnity, Agilent Technologies, USA; Agilent 6495 CH:CHROMATOGRAPHY_SUMMARY QQQ, Agilent Technologies, USA) in a DMRM scan-mode was applied to analyze the CH:CHROMATOGRAPHY_SUMMARY metabolome of interest from trial samples (serum, liver tissues and stool). CH:CHROMATOGRAPHY_SUMMARY Briefly, the method was performed with an ACQUITY UPLC HSS T3 column (2.1 mm CH:CHROMATOGRAPHY_SUMMARY i.d. × 100 mm, 1.8 μm; Waters); mobile phase A and B were water and CH:CHROMATOGRAPHY_SUMMARY acetonitrile with 0.1% formic acid (v/v) respectively. The flow rate was at 0.3 CH:CHROMATOGRAPHY_SUMMARY mL/min and the column temperature was maintained at 40 ℃. The samples were CH:CHROMATOGRAPHY_SUMMARY placed in an auto-sampler maintained at 4 °C with a 5 μL injection volume. The CH:CHROMATOGRAPHY_SUMMARY optimized gradient-elution program, as follows: 0-2 min, 98% A; 2-10 min, 98-65% CH:CHROMATOGRAPHY_SUMMARY A; 10-12 min, 65-20% A; 12-14 min, 20-2% A; 14-30 min, 2% A. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 Infinity CH:COLUMN_NAME ACQUITY UPLC HSS T3 column (2.1 mm i.d. × 100 mm, 1.8 μm; Waters) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6495 QQQ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Agilent MassHunter Workstation Data Acquisition Agilent MassHunter #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS counts MS_METABOLITE_DATA_START Samples 20210510-C-2 20210510-C-3 20210510-C-4 20210510-C-6 20210510-C-7 20210510-C-8 20210510-AL-2 20210510-AL-3 20210510-AL-4 20210510-AL-5 20210510-AL-7 20210510-AL-8 20210510-AH-1 20210510-AH-2 20210510-AH-3 20210510-AH-4 20210510-AH-5 20210510-AH-6 20210510-CL-1 20210510-CL-2 20210510-CL-3 20210510-CL-4 20210510-CL-6 20210510-CL-7 20210510-CM-1 20210510-CM-2 20210510-CM-3 20210510-CM-4 20210510-CM-5 20210510-CM-8 20210510-CH-1 20210510-CH-2 20210510-CH-5 20210510-CH-6 20210510-CH-7 20210510-CH-8 Factors Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) Citrate 409267.7532 718021.3616 676230.7811 407306.4526 233856.4061 292796.6145 564837.3246 921303.504 724692.5755 379346.1458 598992.1179 312063.1577 305377.1956 470672.7703 573138.0565 414960.8755 365918.9911 388773.135 796500.2393 493767.2779 592808.5706 332752.4899 874226.7769 353034.1917 611963.5828 937018.3813 881281.49 1237026.8 1454821.288 456397.5738 1710461.239 904899.0272 930028.508 1767279.137 2838590.661 1721318.327 Isocitric acid 313342.0496 610340.8132 534001.8723 256571.1127 155465.1777 203113.1987 496602.5411 503099.7113 519858.3708 367513.1082 483529.0118 292337.96 308780.9612 287976.3393 351363.2827 406082.8012 352647.5427 348975.3144 812837.5004 358643.844 486461.3184 240159.5753 1262541.341 414824.0329 520604.3161 630811.1553 625486.714 1022767.811 903330.3236 281967.0973 1479737.296 1105474.458 713156.3924 1242777.152 2698118.973 1238435.477 P-Coumaric acid 43513.12305 104971.6001 184663.481 111217.667 37758.37237 74977.79925 303256.2666 182212.924 114901.3039 77854.6884 93720.63168 81752.13421 72874.92032 130635.1224 126419.2792 74353.15316 89158.93326 9642.788562 46063.23077 93155.44139 183460.5509 159519.5645 121011.668 135982.4973 301785.3527 101514.1292 756522.1522 166496.3587 56431.20065 45374.47894 314177.3076 103647.9404 86034.04341 169716.783 282865.0129 275385.5242 Methylmalonic acid 819137.6706 788405.8025 968098.9273 504309.9294 167582.3939 387618.4594 581888.3093 1182114.749 1227852.58 815671.6531 607325.0232 511831.2735 707099.7266 511452.5767 499686.0953 643489.1636 979230.2621 571267.6726 545314.083 583627.1132 642513.7919 1086694.936 461714.1908 819112.1299 1790697.112 1345237.406 1113872.575 835041.7241 3765878.272 7790344.88 3434793.342 1670584.711 12056571.47 11222790.72 2353920.772 13311349.64 L-Lactate 74609.16438 139753.7845 243513.0866 71106.95392 81381.83697 88683.73042 123086.757 80242.37324 87735.97916 111212.0655 67877.16962 38976.8808 58090.43129 61901.09805 55666.70972 48742.97139 62311.705 95142.29474 34305.31857 55219.43509 94154.88028 59937.95046 159007.365 75400.83531 49828.91116 145934.7107 433628.9657 69021.61106 161466.1828 162412.7362 86489.47563 81317.00804 181577.9983 194428.646 229303.8462 184196.1196 Deoxycholic acid 1632978.079 1010379.126 1841563.259 791070.0702 650646.3536 1150485.245 290534.1066 346939.3638 1182519.287 684667.5539 796344.2695 762608.3215 179523.6637 327421.7627 150171.0852 108091.6584 204431.1373 217454.1847 195309.324 544090.8754 162598.4426 782605.7019 621800.786 592724.9111 494735.6522 1158155.992 342517.0677 464345.1503 580218.5863 461920.6493 41766.29297 397204.8253 591049.5901 603642.3258 98403.27031 1506326.33 Azelaic acid 177867.3537 119366.758 177532.5212 90665.41879 52170.35146 107776.0965 134990.0165 211376.8332 166756.7846 241515.4538 165621.9985 198527.8376 167315.8606 196530.3099 111339.5519 154310.4052 144459.733 73798.10662 99795.97989 95624.00815 127364.2558 106435.6762 92056.91351 119365.5138 120834.7635 183379.2217 69363.93151 124260.741 85151.30189 52681.00793 142991.0413 362193.0305 168151.6606 295131.1879 154631.8682 185517.6103 2-Phospho-D-glyceric acid 60647.64979 49519.74155 95167.1156 61400.02573 76182.08304 65006.64568 259455.9935 146949.733 78415.20237 113751.2458 75276.47473 101026.0541 88658.05363 199468.0473 106589.6024 147053.9459 134650.9243 74787.577 71641.15909 69362.37163 34715.50116 78514.85595 198645.6851 109121.8542 35812.34833 70020.83328 102139.1815 62695.68238 124787.5825 136598.0738 65899.91088 119002.4837 102247.1834 79856.25178 108356.5427 168857.0132 N-Acetylglutamic acid 578029.2775 716499.6188 1269819.546 579988.4597 153380.3062 413571.9646 633129.0656 1225297.656 550581.5399 735864.2258 838455.6207 876380.933 738096.7096 745656.1759 506929.844 637126.2215 1199468.796 558206.0945 471955.6365 442497.6421 765265.8383 995086.6496 877232.4878 530527.0653 265441.4121 866567.5877 694151.1867 876794.2584 187134.8793 237221.2543 757618.8878 1067954.185 871676.7688 1105604.919 1188054.741 1211490.077 2'-Deoxyinosine 252027.1044 320736.9136 491209.4219 127636.9064 108623.7801 101249.3094 662512.7209 122221.47 397849.9614 349068.5473 248485.3049 110842.9618 199943.0204 289220.4661 50294.69069 201072.4566 224403.7852 593028.6659 126532.146 186551.7067 65059.26337 269524.9984 338735.0955 284042.0768 63886.44222 267843.1706 1951836.098 243497.7709 151271.6649 560265.3169 417438.9726 187177.245 344597.2462 296888.0249 263244.3273 749641.7469 Malic acid 843222.9444 957332.3335 1180934.846 773853.7411 538736.7312 682717.8729 1792962.132 1202967.197 2001089.811 1092156.012 1395516.041 1306821.142 996046.0409 1263356.543 749462.4674 976182.9708 1109445.04 1277501.505 819365.298 749356.7626 677654.563 1259453.242 1548598.778 1061586.208 270940.4728 2075995.504 683806.637 855634.6116 1841430.536 1949789.438 1276227.016 2606080.022 2814702.05 1392835.357 3588040.534 3098405.416 Succinic acid 737860.0337 787064.7859 972794.6317 469271.154 181447.1843 380728.638 525550.3581 1119307.37 1179466.184 732923.0012 591416.4004 490150.0277 630576.2538 456880.4007 396154.857 609666.7908 879703.2236 539903.0301 512048.1174 575705.8074 612861.883 1002633.719 473750.3784 773362.6439 1619924.912 1238841.907 1051943.293 764051.025 3326970.586 7163766.358 3208959.487 1677534.856 10324315.46 10614708.75 2280814.92 12696249.5 2-hydroxy-2-phenylpropanoic acid 79986.72036 111801.0706 80629.02461 42604.63811 12250.36794 52563.68446 86782.82716 93426.31736 54872.78641 33148.65996 38943.9858 150429.1006 66372.71852 17284.51251 45453.4976 31820.70394 34646.29109 122173.9972 39841.0634 48644.26066 7326.551221 34230.57817 38453.44459 62292.29062 139685.0204 77640.28472 19636.07934 69730.65301 51825.08352 124688.0462 37726.28973 452158.0523 17032.70046 84898.33878 17623.69571 88243.47499 p-Hydroxyphenylpropionic acid 25872.89563 39631.23649 86448.69275 17760.49685 6132.630796 11924.37895 13451.36528 137889.5759 126889.9108 80781.65524 3378.934469 30437.81433 26658.38528 54557.96883 27139.69479 3245.94897 36456.25977 7664.376231 51981.60004 80178.61069 19580.8375 105037.833 10791.96986 33892.74572 94099.54364 115723.8593 3143.826988 71425.19903 27969.73899 9782.238601 59627.35117 134861.6039 134052.7008 61204.31786 70203.42559 82519.20698 4-Hydroxyphenylacetic acid 17691.97774 12224.70607 18541.01684 6296.0809 8304.944192 17844.56389 11165.51096 14481.20783 23888.34284 23368.54869 11078.02336 12522.05925 5243.885783 5823.308808 4264.529441 5542.822511 7187.280404 5462.417924 11540.84719 11523.35914 4902.035989 17158.55642 5863.948228 12609.05999 24654.55325 22757.68162 2261.59727 21958.18684 33997.22038 99107.32463 12733.81993 15039.69992 94154.59337 43135.38849 16397.77129 31573.39362 Docosahexaenoic acid 72153.93165 70753.36304 94358.26049 73767.9969 77810.38567 85756.55563 102876.156 62050.1341 108875.2811 85782.32458 72804.68137 122080.4963 28944.79626 46888.13 78623.90003 37642.17425 31613.09872 28051.09949 36911.79004 56532.84794 36397.74717 68726.4356 92526.66681 79765.1405 89508.75515 56948.76785 146637.9572 66513.49571 163166.4486 190852.8995 106322.4004 269727.8534 149957.6986 170270.0522 94645.91627 191643.1206 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Polarity m/z RT Citrate Negative 191.11 1.55 Isocitric acid Negative 191.02 1.56 P-Coumaric acid Negative 163.04 8.1 Methylmalonic acid Negative 117.02 1.97 L-Lactate Negative 89.02 1.45 Deoxycholic acid Negative 391.3 13.38 Azelaic acid Negative 187.1 9.63 2-Phospho-D-glyceric acid Negative 185 0.92 N-Acetylglutamic acid Negative 188.05 1.72 2'-Deoxyinosine Negative 251.1 3.7 Malic acid Negative 133.01 1.04 Succinic acid Negative 117.02 1.95 2-hydroxy-2-phenylpropanoic acid Negative 165.05 7.04 p-Hydroxyphenylpropionic acid Negative 165.05 6.75 4-Hydroxyphenylacetic acid Negative 151.04 6.72 Docosahexaenoic acid Negative 327.23 14.85 METABOLITES_END #END